IMPPAT Phytochemical information: 
Isoeugenol
Isoeugenol
View 3D structure using JSmol
Summary

SMILES: C/C=C/c1ccc(c(c1)OC)O
InChI: InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3-7,11H,1-2H3/b4-3+
InChIKey: BJIOGJUNALELMI-ONEGZZNKSA-N
DeepSMILES: C/C=C/cccccc6)OC)))O
Scaffold Graph/Node/Bond level: c1ccccc1
Scaffold Graph/Node level: C1CCCCC1
Scaffold Graph level: C1CCCCC1
Functional groups: c/C=C/C; cO; cOC
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Benzenoids
ClassyFire Class: Phenols
ClassyFire Subclass: Methoxyphenols
NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids
NP Classifier Superclass: Phenylpropanoids (C6-C3)
NP Classifier Class: Cinnamic acids and derivatives
Synonymous chemical names:
(e)-isoeugenol, eugenol iso, trans, eugenol, iso, iso-eugenol, isoeugenol, isoeugenol,trans-, trans isoeugenol, trans-isoeugenol
External chemical identifiers:
CID:853433; ChEMBL:CHEMBL193598; ChEBI:50545; ZINC:ZINC000000391122; FDASRS:28FSR1NAY4; SureChEMBL:SCHEMBL57986; MolPort-000-710-920
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Isoeugenol
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 0
Log P RDKit 0
Topological polar surface area (Å2) RDKit
Number of hydrogen bond acceptors RDKit
Number of hydrogen bond donors RDKit
Number of carbon atoms RDKit
Number of heavy atoms RDKit
Number of heteroatoms RDKit
Number of nitrogen atoms RDKit
Number of sulfur atoms RDKit
Number of chiral carbon atoms RDKit
Stereochemical complexity RDKit 0
Number of sp hybridized carbon atoms RDKit
Number of sp2 hybridized carbon atoms RDKit
Number of sp3 hybridized carbon atoms RDKit
Shape complexity RDKit
Number of rotatable bonds RDKit
Number of aliphatic carbocycles RDKit
Number of aliphatic heterocycles RDKit
Number of aliphatic rings RDKit
Number of aromatic carbocycles RDKit
Number of aromatic heterocycles RDKit
Number of aromatic rings RDKit
Total number of rings RDKit
Number of saturated carbocycles RDKit
Number of saturated heterocycles RDKit
Number of saturated rings RDKit
Number of Smallest Set of Smallest Rings (SSSR) RDKit
Isoeugenol
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 0
Lipinski’s rule of 5 filter RDKit Passed
Number of Ghose filter violations RDKit 0
Ghose filter RDKit Passed
Veber filter RDKit Good
Pfizer 3/75 filter RDKit Bad
GSK 4/400 filter RDKit Good
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.727
Isoeugenol
Chemical descriptors
Isoeugenol
Predicted human target proteins
Protein identifierHGNC symbolCombined score from STITCH database
ENSP00000225275MPO705
ENSP00000225371EPX705
ENSP00000225831CCL2700
ENSP00000226730IL2786
ENSP00000242057AHR700
ENSP00000262290LPO794
ENSP00000370129AKR1C2700
The human target proteins were predicted using STITCH, a database of Chemical-Protein interaction networks.
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